methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate

C18H23N3O4 — CID 86964029

IUPACmethyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC(C)C)nc2)c1C
InChIInChI=1S/C18H23N3O4/c1-10(2)9-25-14-7-6-13(8-19-14)21-17(22)16-11(3)15(12(4)20-16)18(23)24-5/h6-8,10,20H,9H2,1-5H3,(H,21,22)
InChIKeyJOVWWJXXMOFFNC-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.10
Rot. Bonds6

About methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 86964029) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID86964029
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC(C)C)nc2)c1C
InChIInChI=1S/C18H23N3O4/c1-10(2)9-25-14-7-6-13(8-19-14)21-17(22)16-11(3)15(12(4)20-16)18(23)24-5/h6-8,10,20H,9H2,1-5H3,(H,21,22)
InChIKeyJOVWWJXXMOFFNC-UHFFFAOYSA-N
XLogP3.10
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 86964029) is methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC(C)C)nc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JOVWWJXXMOFFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-10(2)9-25-14-7-6-13(8-19-14)21-17(22)16-11(3)15(12(4)20-16)18(23)24-5/h6-8,10,20H,9H2,1-5H3,(H,21,22).
What are the key properties of methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86964029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).